SA-GPR model for electron density
Used in:
- https://doi.org/10.1063/5.0033326
- https://doi.org/10.1021/acs.jpclett.1c01425
- https://doi.org/10.1063/5.0055393
Based on:
git clone https://github.com/lcmd-epfl/ml-density/
cd ml-density/
conda env create --file environment.yml --name ml-density
conda activate ml-density
or
conda create -n ml-density python=3.13
conda activate ml-density
conda install pip=25.2
conda install numpy=2.3
conda install pandas=2.3
conda install scipy=1.16.2
conda install numba=0.62
conda install mpi4py=4.0
conda install gxx_linux-64
pip install ase==3.26 wigners==0.3
pip install metatensor-core==0.1.17
pip install featomic==0.6.3
pip install pyscf==2.13.1
pip install git+https://github.com/lcmd-epfl/Q-stack.git@c9df0aa
If planning to use the C library:
make -C src/clibs
in progress... see sidechains_examples/ and sbatch_examples
- add tests
- improve readme
- merge into Q-stack